Ansamitocin P-3
AlkaPlorer ID: AK010693
Synonym: None
IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
Structure
SMILES: COC1=CC2=CC(=C1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChI: InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1
InChIKey: OPQNCARIZFLNLF-JBHFWYGFSA-N
Reference
PubChem CID: 5282049
CAS: 66547-09-9
LOTUS: LTS0275929
SuperNatural Ⅲ: SN0271902-04
{NPAtlas: NPA028323
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Actinomyces sp. | Actinomyces | Actinomycetaceae | Actinomycetales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 635.1540000000002
TPSA？: 136.16
MolLogP？: 4.323600000000003
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase 6 | Inhibition | -47.25 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -1.26 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | KB | ED50 | nan | None | 10.1021/jm00105a009 |
| Mus musculus | P388 | Activity | nan | None | 10.1021/np50059a005 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 18.82 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 28.7 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.68 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 1.06 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 62.61 | % | 10.21203/rs.3.rs-23951/v1 |
| Tetrahymena pyriformis | Tetrahymena pyriformis | MIC | 0.5 | ug.mL-1 | 10.1021/jm00105a009 |